(1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 349654
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c4c(ncc3)cccc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H22N4OS/c26-21-16-5-6-18(25(21)11-17-13-27-14-23-17)12-24(10-16)9-15-7-8-22-20-4-2-1-3-19(15)20/h1-4,7-8,13-14,16,18H,5-6,9-12H2/t16-,18+/m0/s1
• InChIKey: NFPNSGYPPFQFAE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(quinolin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49821305
• LogD (pH = 7.4): 1.2680316
• Log P: 2.2947047
• 摩尔折射率: 105.3655 cm^3
• 极化性: 42.156944 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4